I did see this guest editorial during research for a piece on hydrogen storage materials I wrote for our Fuel Cells client newsletter. It’s not that modeling of molecules is impossible, but that prior knowledge and models don’t hold up, so as scientists go to the atomic scale, some of the materials they are discovering are not behaving as they expect. This is actually the beauty of nanotechnology and the reason it is now driving so much commercial interest: We don’t know and we cannot yet predict. Not only do properties of a given particle change as you reach the nanoscale (and beyond), but the structure in which they are incorporated alters their behavior as well, adding many more variables than size that must be discovered, measured, and modeled.

That isn’t stopping scientists from discovering new tricks to crerate new materials and using the new instruments they have available to record what they are doing. If the demand is there, the tools will get better. As the knowledge space fills in, so will the models get better and design of materials to atomic precision become what the theory of nanotechnology anticipates. Quantum-effect modelers do exist (see http://www.Atomistix.com), even though the applications are fairly narrow or unverified at this point.

One of the hydrogen storage material groups I wrote about is called metal-organic frameworks (MOFs, pronounced “moffs”). MOFs are composed of precisely repeating building blocks, some inorganic nodes, some organic “linkers”, that self-assemble in a predictable way into a precise network that is over 90% porous. Sorry, there is still some “shake and bake” processing going on, but by altering the building blocks, scientists have created hundreds of variations. The adsorption of hydrogen into these porous materials and othr properties are not yet understood, but eventually they will be, which I expect will result in greatly improved models of how all of these building blocks behave. Non-hydrogen-storage applications will likely arise from knowledge of the precise position of the individual molecules in MOFs.

Likewise, most scientists have moved on from carbon nanotubes as a hydrogen storage material, but some recent research indicates early experiments failed because the relationships between size of structure (which varies considerably in a batch of single wall CNTs, let alone a batch of undifferentiated CNTs and other carbons), other atoms that might be absorbed onto the CNT (such as titanium), and how the hydrogen reacts. New models might make CNTs more attractive again. And so on. It won’t take 100 years. By then we will be well on our way to the next paradigm, beyond nanotechnology, if not the one after that.